DFT study of structural, electronic, vibrational, and magnetic properties of the chirality cage-like molecule C24O12

Feng-Ling Liu; Chen-Hui Wang

doi:10.1016/j.saa.2007.10.042

DFT study of structural, electronic, vibrational, and magnetic properties of the chirality cage-like molecule C24O12

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Oct;70(5):1141-5. doi: 10.1016/j.saa.2007.10.042. Epub 2007 Nov 9.

Authors

Feng-Ling Liu¹, Chen-Hui Wang

Affiliation

¹ College of Chemistry, Chemical Engineering and Materials Science, Engineering Research Center of Pesticide, Ministry of Education, Shandong Normal University, Jinan 250014, People's Republic of China. sdliufl@sina.com

PMID: 18068423
DOI: 10.1016/j.saa.2007.10.042

Abstract

Bonding, vibrational and magnetic properties of the cage-like molecule C24O12 are studied by DFT calculations. Infrared- and Raman-active vibrational frequencies of the cage-like molecule C24O12 are assigned. Two 13C and one 17O nuclear magnetic resonance (NMR) spectral signals of the cage-like molecule C24O12 are characterized. Heat of formation of the cage-like molecule C24O12 is estimated. Compared to C60 and the cage-like molecule C24O12, only from the thermodynamic points of view, C24O12 is more stable than C60. Thus we believe that the cage-like molecule C24O12 has sufficient stability to allow its experimental preparation. We proposed that it could be synthesized by using the condensation of molecules C6(OH)6 and C12Cl12. Since the symmetry of C24O12 is D6, it is a chiral molecule.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Electrons*
Fullerenes / chemistry*
Magnetics*
Models, Molecular
Molecular Conformation
Spectrophotometry, Infrared
Stereoisomerism
Thermodynamics
Vibration*

Substances

Fullerenes